Chemical Properties of 2-Isothiocyanato-hexanoic acid ethyl ester

InChI

InChI=1S/C9H15NO2S/c1-3-5-6-8(10-7-13)9(11)12-4-2/h8H,3-6H2,1-2H3

InChI Key

VIIMESNYNGVWOV-UHFFFAOYSA-N

Formula

C9H15NO2S

SMILES

CCCCC(N=C=S)C(=O)OCC

Molecular Weight¹

201.29

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-195.10	kJ/mol	Joback Calculated Property
ΔvapH°	54.84	kJ/mol	Joback Calculated Property
log10WS	-2.50		Crippen Calculated Property
logPoct/wat	2.211		Crippen Calculated Property
McVol	162.840	ml/mol	McGowan Calculated Property
Pc	2485.07	kPa	Joback Calculated Property
Inp	[1401.20; 1401.20]
Inp	1401.20		NIST
Inp	1401.20		NIST
Tboil	627.12	K	Joback Calculated Property
Tc	841.49	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Isothiocyanato-hexanoic acid ethyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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